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<h2></h2>

<div class="highlight"><pre><span class="kn">from</span> <span class="nn">libatomism</span> <span class="kn">import</span> <span class="o">*</span>
<span class="kn">from</span> <span class="nn">math</span> <span class="kn">import</span> <span class="o">*</span>
<span class="kn">import</span> <span class="nn">array</span> 
<span class="kn">import</span> <span class="nn">matplotlib.pyplot</span> <span class="kn">as</span> <span class="nn">plt</span>

<span class="n">msLogger</span><span class="o">.</span><span class="n">setPriorityMin</span><span class="p">(</span><span class="n">Priority</span><span class="o">.</span><span class="n">ERROR</span><span class="p">)</span>

<span class="n">unit</span><span class="o">=</span><span class="n">msUnitsManager</span><span class="o">.</span><span class="n">New</span><span class="p">(</span><span class="s">&quot;Angstrom Degree amu kcal/mol ps&quot;</span><span class="p">)</span>

<span class="sd">&quot;&quot;&quot; Let&#39;s define the H2O ZMatrix:</span>
<span class="sd">O</span>
<span class="sd">H 0 0.96</span>
<span class="sd">H 0 0.96 1 104.</span>
<span class="sd">&quot;&quot;&quot;</span>
<span class="n">zmat</span><span class="o">=</span><span class="n">msZMat</span><span class="o">.</span><span class="n">New</span><span class="p">(</span><span class="n">unit</span><span class="p">)</span><span class="o">.</span><span class="n">setId</span><span class="p">(</span><span class="s">&quot;zmat&quot;</span><span class="p">)</span><span class="o">.</span><span class="n">set</span><span class="p">(</span><span class="s">&quot;O H 0 0.96 H 0 0.96 1 104.&quot;</span><span class="p">)</span>
<span class="n">system</span><span class="o">=</span><span class="n">msSystem</span><span class="o">.</span><span class="n">New</span><span class="p">(</span><span class="n">unit</span><span class="p">)</span><span class="o">.</span><span class="n">addEntity</span><span class="p">(</span><span class="n">zmat</span><span class="p">)</span>

<span class="sd">&quot;&quot;&quot; If you have VTK and if you linked atomism with it, you can display the system</span>
<span class="sd">by uncommenting the two next lines</span>
<span class="sd">&quot;&quot;&quot;</span>
<span class="c">#viewer = msVisualizerAtoms.New()</span>
<span class="c">#viewer.watch(system)</span>

<span class="sd">&quot;&quot;&quot; Rotational motion, H2O is C2v, hence the symmetry number of 2</span>
<span class="sd">&quot;&quot;&quot;</span>
<span class="n">rotor</span><span class="o">=</span><span class="n">msRigidRotor</span><span class="o">.</span><span class="n">New</span><span class="p">(</span><span class="n">unit</span><span class="p">)</span><span class="o">.</span><span class="n">setMmtOfInertia</span><span class="p">(</span><span class="n">system</span><span class="p">)</span><span class="o">.</span><span class="n">setSymmetryNumber</span><span class="p">(</span><span class="mi">2</span><span class="p">)</span><span class="o">.</span><span class="n">setId</span><span class="p">(</span><span class="s">&quot;symRotor&quot;</span><span class="p">)</span>

<span class="sd">&quot;&quot;&quot; Translational motion &quot;&quot;&quot;</span>
<span class="n">trans</span><span class="o">=</span><span class="n">msTranslation</span><span class="o">.</span><span class="n">New</span><span class="p">(</span><span class="n">unit</span><span class="p">)</span>
<span class="n">trans</span><span class="o">.</span><span class="n">setSystem</span><span class="p">(</span><span class="n">system</span><span class="p">)</span>

<span class="sd">&quot;&quot;&quot; Create the HO assembly </span>
<span class="sd">&quot;&quot;&quot;</span>
<span class="n">oscillsHO</span> <span class="o">=</span> <span class="n">msOscillatorsAssembly</span><span class="o">.</span><span class="n">New</span><span class="p">(</span><span class="n">unit</span><span class="p">)</span>
<span class="n">oscillsHO</span><span class="o">.</span><span class="n">getParameters</span><span class="p">()</span><span class="o">.</span><span class="n">setParameter</span><span class="p">(</span><span class="s">&quot;Emax&quot;</span><span class="p">,</span><span class="mi">100</span><span class="o">/</span><span class="mf">3.</span><span class="p">,</span><span class="n">unit</span><span class="p">)</span>
<span class="n">oscillsHO</span><span class="o">.</span><span class="n">addOscillator</span><span class="p">(</span> <span class="n">msHarmonicOscillator</span><span class="o">.</span><span class="n">New</span><span class="p">(</span><span class="s">&quot;cm-1&quot;</span><span class="p">)</span><span class="o">.</span><span class="n">set</span><span class="p">(</span><span class="mf">1689.00</span><span class="p">)</span> <span class="p">)</span>
<span class="n">oscillsHO</span><span class="o">.</span><span class="n">addOscillator</span><span class="p">(</span> <span class="n">msHarmonicOscillator</span><span class="o">.</span><span class="n">New</span><span class="p">(</span><span class="s">&quot;cm-1&quot;</span><span class="p">)</span><span class="o">.</span><span class="n">set</span><span class="p">(</span><span class="mf">3828.44</span><span class="p">)</span> <span class="p">)</span>
<span class="n">oscillsHO</span><span class="o">.</span><span class="n">addOscillator</span><span class="p">(</span> <span class="n">msHarmonicOscillator</span><span class="o">.</span><span class="n">New</span><span class="p">(</span><span class="s">&quot;cm-1&quot;</span><span class="p">)</span><span class="o">.</span><span class="n">set</span><span class="p">(</span><span class="mf">3934.84</span><span class="p">)</span> <span class="p">)</span>
<span class="n">oscillsHO</span><span class="o">.</span><span class="n">computeDOS</span><span class="p">()</span>
<span class="n">dos2</span><span class="o">=</span><span class="n">oscillsHO</span><span class="o">.</span><span class="n">DOS</span><span class="p">()</span>
<span class="n">x2</span><span class="o">=</span><span class="n">dos2</span><span class="o">.</span><span class="n">getXSample1d</span><span class="p">(</span><span class="mi">0</span><span class="p">,</span><span class="mi">10000</span><span class="p">)[:]</span>
<span class="n">sos2</span><span class="o">=</span><span class="n">oscillsHO</span><span class="o">.</span><span class="n">SOS</span><span class="p">()</span><span class="o">.</span><span class="n">getYSample1d</span><span class="p">(</span><span class="mi">0</span><span class="p">,</span><span class="mi">10000</span><span class="p">)[:]</span>

<span class="sd">&quot;&quot;&quot; Create the AHO assembly </span>
<span class="sd">&quot;&quot;&quot;</span>
<span class="n">oscillsAHO</span> <span class="o">=</span> <span class="n">msOscillatorsAssembly</span><span class="o">.</span><span class="n">New</span><span class="p">(</span><span class="n">unit</span><span class="p">)</span>
<span class="n">oscillsAHO</span><span class="o">.</span><span class="n">addOscillator</span><span class="p">(</span> <span class="n">msAnharmonicOscillatorP2</span><span class="o">.</span><span class="n">New</span><span class="p">(</span><span class="s">&quot;cm-1&quot;</span><span class="p">)</span><span class="o">.</span><span class="n">set</span><span class="p">(</span><span class="mf">1689.00</span><span class="p">,</span><span class="s">&quot;-15.88 -22.18 -29.2&quot;</span><span class="p">)</span> <span class="p">)</span>
<span class="n">oscillsAHO</span><span class="o">.</span><span class="n">addOscillator</span><span class="p">(</span> <span class="n">msAnharmonicOscillatorP2</span><span class="o">.</span><span class="n">New</span><span class="p">(</span><span class="s">&quot;cm-1&quot;</span><span class="p">)</span><span class="o">.</span><span class="n">set</span><span class="p">(</span><span class="mf">3828.44</span><span class="p">,</span><span class="s">&quot;-22.18 -46.18 -172.14&quot;</span><span class="p">)</span> <span class="p">)</span>
<span class="n">oscillsAHO</span><span class="o">.</span><span class="n">addOscillator</span><span class="p">(</span> <span class="n">msAnharmonicOscillatorP2</span><span class="o">.</span><span class="n">New</span><span class="p">(</span><span class="s">&quot;cm-1&quot;</span><span class="p">)</span><span class="o">.</span><span class="n">set</span><span class="p">(</span><span class="mf">3934.84</span><span class="p">,</span><span class="s">&quot;-29.2 -172.14 -60.09&quot;</span><span class="p">)</span> <span class="p">)</span>
<span class="n">oscillsAHO</span><span class="o">.</span><span class="n">getParameters</span><span class="p">()</span><span class="o">.</span><span class="n">setParameter</span><span class="p">(</span><span class="s">&quot;Emax&quot;</span><span class="p">,</span><span class="mi">100</span><span class="o">/</span><span class="mi">3</span><span class="p">,</span><span class="n">unit</span><span class="p">)</span>
<span class="n">oscillsAHO</span><span class="o">.</span><span class="n">computeDOS</span><span class="p">()</span>
<span class="n">dos</span><span class="o">=</span><span class="n">oscillsAHO</span><span class="o">.</span><span class="n">DOS</span><span class="p">()</span>
<span class="n">sos</span><span class="o">=</span><span class="n">oscillsAHO</span><span class="o">.</span><span class="n">SOS</span><span class="p">()</span>

<span class="c"># Plot the results</span>
<span class="n">fig</span><span class="p">,</span> <span class="n">axes</span> <span class="o">=</span> <span class="n">plt</span><span class="o">.</span><span class="n">subplots</span><span class="p">(</span><span class="mi">2</span><span class="p">,</span> <span class="mi">2</span><span class="p">)</span>

<span class="n">axes</span><span class="p">[</span><span class="mi">0</span><span class="p">,</span> <span class="mi">0</span><span class="p">]</span><span class="o">.</span><span class="n">plot</span><span class="p">(</span><span class="n">sos</span><span class="o">.</span><span class="n">getXSample1d</span><span class="p">(</span><span class="mi">0</span><span class="p">,</span><span class="mi">1000</span><span class="p">),</span><span class="n">sos</span><span class="o">.</span><span class="n">getYSample1d</span><span class="p">(</span><span class="mi">0</span><span class="p">,</span><span class="mi">1000</span><span class="p">),</span><span class="n">x2</span><span class="p">,</span><span class="n">sos2</span><span class="p">,</span><span class="s">&quot;green&quot;</span><span class="p">)</span>
<span class="n">axes</span><span class="p">[</span><span class="mi">0</span><span class="p">,</span> <span class="mi">0</span><span class="p">]</span><span class="o">.</span><span class="n">set_ylabel</span><span class="p">(</span><span class="s">&quot;Vibrational sum of states&quot;</span><span class="p">,</span><span class="n">fontsize</span><span class="o">=</span><span class="mi">20</span><span class="p">)</span>
<span class="n">axes</span><span class="p">[</span><span class="mi">0</span><span class="p">,</span> <span class="mi">0</span><span class="p">]</span><span class="o">.</span><span class="n">set_xlabel</span><span class="p">(</span><span class="s">&quot;energy [&quot;</span><span class="o">+</span><span class="n">unit</span><span class="o">.</span><span class="n">getEnergyStr</span><span class="p">()</span><span class="o">+</span><span class="s">&quot;]&quot;</span><span class="p">,</span><span class="n">fontsize</span><span class="o">=</span><span class="mi">20</span><span class="p">)</span>
<span class="n">axes</span><span class="p">[</span><span class="mi">0</span><span class="p">,</span> <span class="mi">0</span><span class="p">]</span><span class="o">.</span><span class="n">tick_params</span><span class="p">(</span><span class="n">labelsize</span><span class="o">=</span><span class="mi">20</span><span class="p">)</span>

<span class="n">Tlist</span><span class="o">=</span><span class="p">[</span><span class="mi">100</span><span class="o">*</span><span class="n">i</span> <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi">1</span><span class="p">,</span><span class="mi">30</span><span class="p">)]</span>
<span class="n">QHO</span><span class="o">=</span><span class="p">[]</span>
<span class="n">QAO</span><span class="o">=</span><span class="p">[]</span>
<span class="n">s</span><span class="o">=</span><span class="p">[]</span>
<span class="n">sHO</span><span class="o">=</span><span class="p">[]</span>
<span class="n">cp</span><span class="o">=</span><span class="p">[]</span>
<span class="n">cpHO</span><span class="o">=</span><span class="p">[]</span>
<span class="k">for</span> <span class="n">T</span> <span class="ow">in</span> <span class="n">Tlist</span><span class="p">:</span>
    <span class="n">QHO</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">oscillsHO</span><span class="o">.</span><span class="n">QfromDOS</span><span class="p">(</span><span class="n">T</span><span class="p">))</span>   
    <span class="n">QAO</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">oscillsAHO</span><span class="o">.</span><span class="n">QfromDOS</span><span class="p">(</span><span class="n">T</span><span class="p">))</span>   
    <span class="n">cp</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">trans</span><span class="o">.</span><span class="n">Cv</span><span class="p">(</span><span class="n">T</span><span class="p">)</span> <span class="o">+</span> <span class="n">rotor</span><span class="o">.</span><span class="n">Cv</span><span class="p">(</span><span class="n">T</span><span class="p">)</span> <span class="o">+</span> <span class="n">oscillsAHO</span><span class="o">.</span><span class="n">Cv</span><span class="p">(</span><span class="n">T</span><span class="p">)</span> <span class="o">+</span>  <span class="n">unit</span><span class="o">.</span><span class="n">convert</span><span class="p">(</span><span class="s">&quot;J/mol.K^-1&quot;</span><span class="p">,</span><span class="n">R</span><span class="p">)</span> <span class="p">)</span>
    <span class="n">cpHO</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">trans</span><span class="o">.</span><span class="n">Cv</span><span class="p">(</span><span class="n">T</span><span class="p">)</span> <span class="o">+</span> <span class="n">rotor</span><span class="o">.</span><span class="n">Cv</span><span class="p">(</span><span class="n">T</span><span class="p">)</span> <span class="o">+</span> <span class="n">oscillsHO</span><span class="o">.</span><span class="n">Cv</span><span class="p">(</span><span class="n">T</span><span class="p">)</span> <span class="o">+</span>  <span class="n">unit</span><span class="o">.</span><span class="n">convert</span><span class="p">(</span><span class="s">&quot;J/mol.K^-1&quot;</span><span class="p">,</span><span class="n">R</span><span class="p">)</span> <span class="p">)</span>    
    <span class="n">s</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">trans</span><span class="o">.</span><span class="n">S</span><span class="p">(</span><span class="n">T</span><span class="p">)</span> <span class="o">+</span> <span class="n">rotor</span><span class="o">.</span><span class="n">S</span><span class="p">(</span><span class="n">T</span><span class="p">)</span> <span class="o">+</span> <span class="n">oscillsAHO</span><span class="o">.</span><span class="n">S</span><span class="p">(</span><span class="n">T</span><span class="p">)</span> <span class="o">+</span>  <span class="n">unit</span><span class="o">.</span><span class="n">convert</span><span class="p">(</span><span class="s">&quot;J/mol.K^-1&quot;</span><span class="p">,</span><span class="n">R</span><span class="p">)</span> <span class="p">)</span>
    <span class="n">sHO</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">trans</span><span class="o">.</span><span class="n">S</span><span class="p">(</span><span class="n">T</span><span class="p">)</span> <span class="o">+</span> <span class="n">rotor</span><span class="o">.</span><span class="n">S</span><span class="p">(</span><span class="n">T</span><span class="p">)</span> <span class="o">+</span> <span class="n">oscillsHO</span><span class="o">.</span><span class="n">S</span><span class="p">(</span><span class="n">T</span><span class="p">)</span> <span class="o">+</span>  <span class="n">unit</span><span class="o">.</span><span class="n">convert</span><span class="p">(</span><span class="s">&quot;J/mol.K^-1&quot;</span><span class="p">,</span><span class="n">R</span><span class="p">)</span> <span class="p">)</span>    
    
<span class="n">axes</span><span class="p">[</span><span class="mi">0</span><span class="p">,</span> <span class="mi">1</span><span class="p">]</span><span class="o">.</span><span class="n">plot</span><span class="p">(</span><span class="n">Tlist</span><span class="p">,</span><span class="n">QHO</span><span class="p">,</span><span class="s">&quot;green&quot;</span><span class="p">,</span><span class="n">Tlist</span><span class="p">,</span><span class="n">QAO</span><span class="p">,</span><span class="s">&quot;blue&quot;</span><span class="p">)</span>
<span class="n">axes</span><span class="p">[</span><span class="mi">0</span><span class="p">,</span> <span class="mi">1</span><span class="p">]</span><span class="o">.</span><span class="n">set_ylabel</span><span class="p">(</span><span class="s">&quot;Vibrational partition function&quot;</span><span class="p">,</span><span class="n">fontsize</span><span class="o">=</span><span class="mi">20</span><span class="p">)</span>
<span class="n">axes</span><span class="p">[</span><span class="mi">0</span><span class="p">,</span> <span class="mi">1</span><span class="p">]</span><span class="o">.</span><span class="n">set_xlabel</span><span class="p">(</span><span class="s">&quot;T [&quot;</span><span class="o">+</span><span class="n">unit</span><span class="o">.</span><span class="n">getTempStr</span><span class="p">()</span><span class="o">+</span><span class="s">&quot;]&quot;</span><span class="p">,</span><span class="n">fontsize</span><span class="o">=</span><span class="mi">20</span><span class="p">)</span>
<span class="n">axes</span><span class="p">[</span><span class="mi">0</span><span class="p">,</span> <span class="mi">1</span><span class="p">]</span><span class="o">.</span><span class="n">tick_params</span><span class="p">(</span><span class="n">labelsize</span><span class="o">=</span><span class="mi">20</span><span class="p">)</span>
<span class="c"># this is the experimental values, coming from the janaf table,  </span>
<span class="c"># see http://kinetics.nist.gov/janaf/html/H-064.html, defined in J/mol/K</span>
<span class="n">TListexp</span>  <span class="o">=</span>  <span class="p">[</span><span class="mi">200</span><span class="p">,</span>     <span class="mi">300</span><span class="p">,</span>     <span class="mi">500</span><span class="p">,</span>     <span class="mi">800</span><span class="p">,</span>     <span class="mi">1200</span><span class="p">,</span>   <span class="mi">1500</span><span class="p">,</span>    <span class="mi">2000</span><span class="p">,</span>    <span class="mi">2500</span><span class="p">,</span>    <span class="mi">3000</span>   <span class="p">]</span> 
<span class="n">ExpListS</span>   <span class="o">=</span> <span class="p">[</span><span class="mf">175.5</span><span class="p">,</span>   <span class="mf">189.0</span><span class="p">,</span>   <span class="mf">206.5</span><span class="p">,</span>   <span class="mf">223.8</span><span class="p">,</span>   <span class="mf">240.5</span><span class="p">,</span>  <span class="mf">250.6</span><span class="p">,</span>   <span class="mf">264.8</span><span class="p">,</span>   <span class="mf">276.5</span><span class="p">,</span>   <span class="mf">286.5</span><span class="p">]</span>   
<span class="n">ExpListCp</span> <span class="o">=</span>  <span class="p">[</span><span class="mf">33.4</span><span class="p">,</span>    <span class="mf">33.6</span><span class="p">,</span>    <span class="mf">35.3</span><span class="p">,</span>    <span class="mf">38.7</span><span class="p">,</span>    <span class="mf">43.8</span><span class="p">,</span>   <span class="mf">47.1</span><span class="p">,</span>    <span class="mf">51.2</span><span class="p">,</span>    <span class="mf">53.9</span><span class="p">,</span>    <span class="mf">55.8</span> <span class="p">]</span> 


<span class="n">axes</span><span class="p">[</span><span class="mi">1</span><span class="p">,</span> <span class="mi">0</span><span class="p">]</span><span class="o">.</span><span class="n">plot</span><span class="p">(</span><span class="n">Tlist</span><span class="p">,</span><span class="n">s</span><span class="p">,</span><span class="s">&quot;blue&quot;</span><span class="p">,</span><span class="n">Tlist</span><span class="p">,</span><span class="n">sHO</span><span class="p">,</span><span class="s">&quot;green&quot;</span><span class="p">,</span><span class="n">TListexp</span><span class="p">,[</span> <span class="n">unit</span><span class="o">.</span><span class="n">convert</span><span class="p">(</span><span class="s">&quot;J/mol&quot;</span><span class="p">,</span><span class="n">x</span><span class="p">)</span> <span class="k">for</span> <span class="n">x</span> <span class="ow">in</span> <span class="n">ExpListS</span><span class="p">],</span><span class="s">&quot;r*&quot;</span><span class="p">,</span><span class="n">markersize</span><span class="o">=</span><span class="mi">15</span><span class="p">)</span>
<span class="n">axes</span><span class="p">[</span><span class="mi">1</span><span class="p">,</span> <span class="mi">0</span><span class="p">]</span><span class="o">.</span><span class="n">set_xlabel</span><span class="p">(</span><span class="s">&quot;Temperature [&quot;</span><span class="o">+</span><span class="n">unit</span><span class="o">.</span><span class="n">getTempStr</span><span class="p">()</span><span class="o">+</span><span class="s">&quot;]&quot;</span><span class="p">,</span><span class="n">fontsize</span><span class="o">=</span><span class="mi">20</span><span class="p">)</span>
<span class="n">axes</span><span class="p">[</span><span class="mi">1</span><span class="p">,</span> <span class="mi">0</span><span class="p">]</span><span class="o">.</span><span class="n">set_ylabel</span><span class="p">(</span><span class="s">&quot;Total entropy [&quot;</span><span class="o">+</span><span class="n">unit</span><span class="o">.</span><span class="n">getEnergyStr</span><span class="p">()</span><span class="o">+</span><span class="s">&quot;]&quot;</span><span class="p">,</span><span class="n">fontsize</span><span class="o">=</span><span class="mi">20</span><span class="p">)</span>
<span class="n">axes</span><span class="p">[</span><span class="mi">1</span><span class="p">,</span> <span class="mi">0</span><span class="p">]</span><span class="o">.</span><span class="n">tick_params</span><span class="p">(</span><span class="n">labelsize</span><span class="o">=</span><span class="mi">20</span><span class="p">)</span>

<span class="n">axes</span><span class="p">[</span><span class="mi">1</span><span class="p">,</span> <span class="mi">1</span><span class="p">]</span><span class="o">.</span><span class="n">plot</span><span class="p">(</span><span class="n">Tlist</span><span class="p">,</span><span class="n">cp</span><span class="p">,</span><span class="s">&quot;blue&quot;</span><span class="p">,</span><span class="n">Tlist</span><span class="p">,</span><span class="n">cpHO</span><span class="p">,</span><span class="s">&quot;green&quot;</span><span class="p">,</span><span class="n">TListexp</span><span class="p">,[</span> <span class="n">unit</span><span class="o">.</span><span class="n">convert</span><span class="p">(</span><span class="s">&quot;J/mol&quot;</span><span class="p">,</span><span class="n">x</span><span class="p">)</span> <span class="k">for</span> <span class="n">x</span> <span class="ow">in</span> <span class="n">ExpListCp</span><span class="p">],</span><span class="s">&quot;r*&quot;</span><span class="p">,</span><span class="n">markersize</span><span class="o">=</span><span class="mi">15</span><span class="p">)</span>
<span class="n">axes</span><span class="p">[</span><span class="mi">1</span><span class="p">,</span> <span class="mi">1</span><span class="p">]</span><span class="o">.</span><span class="n">set_xlabel</span><span class="p">(</span><span class="s">&quot;Temperature [&quot;</span><span class="o">+</span><span class="n">unit</span><span class="o">.</span><span class="n">getTempStr</span><span class="p">()</span><span class="o">+</span><span class="s">&quot;]&quot;</span><span class="p">,</span><span class="n">fontsize</span><span class="o">=</span><span class="mi">20</span><span class="p">)</span>
<span class="n">axes</span><span class="p">[</span><span class="mi">1</span><span class="p">,</span> <span class="mi">1</span><span class="p">]</span><span class="o">.</span><span class="n">set_ylabel</span><span class="p">(</span><span class="s">&quot;Total Cp [&quot;</span><span class="o">+</span><span class="n">unit</span><span class="o">.</span><span class="n">getEnergyStr</span><span class="p">()</span><span class="o">+</span><span class="s">&quot;]&quot;</span><span class="p">,</span><span class="n">fontsize</span><span class="o">=</span><span class="mi">20</span><span class="p">)</span>
<span class="n">axes</span><span class="p">[</span><span class="mi">1</span><span class="p">,</span> <span class="mi">1</span><span class="p">]</span><span class="o">.</span><span class="n">tick_params</span><span class="p">(</span><span class="n">labelsize</span><span class="o">=</span><span class="mi">20</span><span class="p">)</span>


<span class="n">fig</span><span class="o">.</span><span class="n">set_size_inches</span><span class="p">(</span><span class="mi">18</span><span class="p">,</span><span class="mi">18</span><span class="p">)</span>
<span class="n">fig</span><span class="o">.</span><span class="n">savefig</span><span class="p">(</span><span class="s">&#39;H2O_0.png&#39;</span><span class="p">)</span>

<span class="n">fig</span><span class="o">.</span><span class="n">show</span><span class="p">()</span>

 
</pre></div>
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